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	hartrees
Energy at 0K	-35.835306
Energy at 298.15K	-35.839949
HF Energy	-35.835306
Nuclear repulsion energy	60.463541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3155	9.94
2	A'	3126	3046	13.20
3	A'	3104	3025	6.81
4	A'	2997	2921	10.71
5	A'	1501	1462	7.82
6	A'	1475	1437	35.62
7	A'	1425	1389	36.75
8	A'	1411	1375	24.85
9	A'	1274	1241	39.99
10	A'	1053	1026	4.73
11	A'	948	923	4.81
12	A'	821	800	1.24
13	A'	507	494	13.58
14	A'	383	373	2.51
15	A"	3073	2995	24.88
16	A"	1504	1466	13.44
17	A"	1050	1023	4.43
18	A"	792	772	42.54
19	A"	506	493	1.42
20	A"	405	395	0.20
21	A"	35	34	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.128	0.000
O2	0.604	1.269	0.000
C3	-1.445	0.083	0.000
C4	0.804	-1.177	0.000
H5	-1.999	1.019	0.000
H6	-1.989	-0.861	0.000
H7	1.871	-0.943	0.000
H8	0.568	-1.783	0.886
H9	0.568	-1.783	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2910	1.4462	1.5325	2.1891	2.2210	2.1563	2.1812	2.1812
O2	1.2910		2.3677	2.4542	2.6150	3.3553	2.5496	3.1777	3.1777
C3	1.4462	2.3677		2.5781	1.0879	1.0893	3.4721	2.8846	2.8846
C4	1.5325	2.4542	2.5781		3.5610	2.8102	1.0931	1.0986	1.0986
H5	2.1891	2.6150	1.0879	3.5610		1.8806	4.3399	3.9024	3.9024
H6	2.2210	3.3553	1.0893	2.8102	1.8806		3.8610	2.8588	2.8588
H7	2.1563	2.5496	3.4721	1.0931	4.3399	3.8610		1.7853	1.7853
H8	2.1812	3.1777	2.8846	1.0986	3.9024	2.8588	1.7853		1.7721
H9	2.1812	3.1777	2.8846	1.0986	3.9024	2.8588	1.7853	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.827	C1	C3	H6	121.687
C1	C4	H7	109.274	C1	C4	H8	110.913
C1	C4	H9	110.913	O2	C1	C3	119.659
O2	C1	C4	120.487	C3	C1	C4	119.854
H5	C3	H6	119.486	H7	C4	H8	109.089
H7	C4	H9	109.089	H8	C4	H9	107.516

All results from a given calculation for CH₃COCH₂ (Acetonyl radical)

using model chemistry: B3LYP/CEP-121G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.167
2	O	-0.153
3	C	-0.245
4	C	-0.612
5	H	0.158
6	H	0.163
7	H	0.187
8	H	0.167
9	H	0.167

	x	y	z	Total
	-1.800	-2.875	0.000	3.392
CHELPG
AIM
ESP

	x	y	z
x	6.584	0.430	0.000
y	0.430	6.125	0.000
z	0.000	0.000	3.631

<r²>	66.727
(<r²>)^1/2	8.169

All results from a given calculation for CH3COCH2 (Acetonyl radical)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₃COCH₂ (Acetonyl radical)